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Results: 1857

Dandan Chen, DariuszW. Szczepanik, Jun Zhu, Miquel Solà
Probing the Origin of Adaptive Aromaticity in 16‐Valence‐Electron Metallapentalenes
Chem. Eur. J., 2020, 26, 12902-12902
DOI: 10.1002/chem.202002918

Dandan Chen, Dariusz W. Szczepanik, Jun Zhu, Miquel Solà
Probing the origin of adaptive aromaticity in 16‐valence‐electron metallapentalenes
Chem. Eur. J., 2020, 26, 12964-12971
DOI: 10.1002/chem.202001830
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Electron delocalization, Excited states

Pau Besalú-Sala, Josep M. Luis, Miquel Solà
Bingel‐Hirsch Addition of Diethyl Bromomalonate to Ion‐Encapsulated Fullerene M@C60 (M = Ø, Li+, Na+, K+, Mg+2, Ca+2, and Cl‐)
Chem. Eur. J., 2020, 26, 14481-14487
DOI: 10.1002/chem.202003208
OpenAccess: –
Keywords: Computational chemistry, Cycloaddition, Endohedral fullerenes, Fullerenes, Reaction mechanisms

Pascal Vermeeren, Thomas Hansen, Paul Jansen, Marcel Swart, Trevor A. Hamlin, F. Matthias Bickelhaupt
A Unified Framework for Understanding Nucleophilicity and Protophilicity in the SN2/E2 Competition
Chem. Eur. J., 2020, 26, 15538-15548
DOI: 10.1002/chem.202003831
OpenAccess: Link
Keywords: Computational chemistry, Density Functional Theory, Reaction mechanisms

Abril Castro, Adrian Romero-Rivera, Sílvia Osuna, K. N. Houk, Marcel Swart
Computatuonal NMR spectra of o-benzyne and stable guests and their hemicarceplexes
Chem. Eur. J., 2020, 26, 2626-2634
DOI: 10.1002/chem.201904756
OpenAccess: –
Keywords: Computational chemistry, Confined space, Nanocages, Spectroscopy, Supramolecular chemistry

Miquel Solà, JesúsAntonio Luque-Urrutia, Albert Poater
Do carbon nano‐onions behave as nanoscopic Faraday cages? A comparison of the reactivity of C60, C240, C60@C240, Li+@C60, Li+@C240, and Li+@C60@C240
Chem. Eur. J., 2020, 26, 804-808
DOI: 10.1002/chem.201904650
OpenAccess: –
Keywords: Catalysis, Confined space, Fullerenes, Nanocages, Reaction mechanisms

Jian Yang, Verònica Postils, Michael I. Lipschutz, Meg Fasulo, Christophe Raynaud, Eric Clot, Odile Eisenstein, T. Don Tilley
Efficient alkene hydrosilation with bis(8-quinolyl)phosphine (NPN) nickel catalysts. The dominant role of silyl-over hydrido-nickel catalytic intermediates
Chem. Sci., 2020, 11, 5043-5051
DOI: 10.1039/d0sc00997k
OpenAccess: Link
Keywords: Computational chemistry

Melody Chu, Oriol Planas, Anna Company, Xavi Ribas, Alex Hamilton, Christopher J. Whiteoak
Unravelling the Mechanism of Cobalt-Catalysed Remote C-H Nitration of 8-Aminoquinolinamides and Expansion of Substrate Scope Towards 1-naphthylpicolinamide
Chem. Sci., 2020, 11, 534-542
DOI: 10.1039/C9SC05076K
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms

Aya Saidi, ManojaK. Samantaray, Albert Poater, Mykyta Tretiakov, Luigi Cavallo, Jean-Marie Basset
Metathesis of Classical and Functionalized Olefins Catalyzed by Silica‐Supported Single‐Site Well‐Defined W and Mo Pre‐catalysts
ChemCatChem, 2020, 12, 6067-6075
DOI: 10.1002/cctc.202000897
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms

Abdul Rajjak Shaikh, Muhammad Ashraf, Turki AlMayef, Mohit Chawla, Albert Poater, Luigi Cavallo
Amino acid ionic liquids as potential candidates for CO2 capture: Combined density functional theory and molecular dynamics simulations
Chemical Physics Letters, 2020, 745, 137239-
DOI: 10.1016/j.cplett.2020.137239
OpenAccess: –
Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms, Sustainable Catalysis